Navigation

HEAS Data Platform · Materials Science Database

La2SnHRh

Alexandria ALEX

Alex-ID: agm007182782 · Space group: P2_1/m (#11)

Basic Information

Formula
La2SnHRh
Alex-ID
agm007182782
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
237.33
ų
Cell a
4.5642
Å
Cell b
6.3533
Å
Cell c
9.3322
Å
α angle
61.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2SnHRh
La
4.00 · 40.0%
Sn
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.7543
eV/atom
Corrected total energy
-56.4412
eV
Raw total energy
-56.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
2.7503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

La3(SnRh)2 LaH2

Computed at

2024-03-06 05:21:23.091647

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007182782).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007182782
data_agm007182782
_cell_length_a     4.56415
_cell_length_b     6.35331
_cell_length_c     9.33223
_cell_angle_alpha  61.28298
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.32685
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.75000 0.83154 0.41452 1.00000
  La2 La 0.75000 0.26991 0.97959 1.00000
  La3 La 0.25000 0.16846 0.58548 1.00000
  La4 La 0.25000 0.73009 0.02041 1.00000
  Sn1 Sn 0.25000 0.58739 0.70424 1.00000
  Sn2 Sn 0.75000 0.41261 0.29576 1.00000
  H1 H 0.25000 0.01503 0.15024 1.00000
  H2 H 0.75000 0.98497 0.84976 1.00000
  Rh1 Rh 0.25000 0.21671 0.22630 1.00000
  Rh2 Rh 0.75000 0.78329 0.77370 1.00000
Get direct link